3-(2-hydroxy-3-methoxybenzamido)-4-(3-methylpiperidin-1-yl)benzamide

• ChemBase ID: 619514
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: c1(C(=O)Nc2c(N3CC(CCC3)C)ccc(C(=O)N)c2)c(c(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1O)C(=O)Nc1cc(ccc1N1CCCC(C1)C)C(=O)N
• InChI: InChI=1S/C21H25N3O4/c1-13-5-4-10-24(12-13)17-9-8-14(20(22)26)11-16(17)23-21(27)15-6-3-7-18(28-2)19(15)25/h3,6-9,11,13,25H,4-5,10,12H2,1-2H3,(H2,22,26)(H,23,27)
• InChIKey: GQXXGDJAUOOXOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-3-methoxybenzamido)-4-(3-methylpiperidin-1-yl)benzamide
• IUPAC Traditional name: 3-(2-hydroxy-3-methoxybenzamido)-4-(3-methylpiperidin-1-yl)benzamide
• Synonyms: N-[5-(aminocarbonyl)-2-(3-methylpiperidin-1-yl)phenyl]-2-hydroxy-3-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.473989
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7759664
• LogD (pH = 7.4): 2.7430391
• Log P: 2.7779171
• Molar Refractivity: 110.1562 cm^3
• Polarizability: 40.36984 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.81
• LOG S: -5.25
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 5